The development of solid electrolytes with good mechanical properties and higher proton conductivity remains an important challenge for large scale commercialization of proton exchange membrane fuel cells (PEMFCs). Among others, azole-based polymers represent one of the most promising and investigated systems. However they still present charge conductivity lower than more traditional polymers, such as Nation. Theoretical studies are, therefore, in order to have a full understanding of the charge transport mechanims and to give some hints on how to improve it. In this context a combined DFT and MD study is presented on charge transport in two prototype systems, namely Poly(4-vinyl-imidazole) and Poly(2-vinyl-imidazole), P4VI and P2VI, respectively. These systems are characterized by the same charge-transport units (imidazoles) but they exhibit a very different conductivity.
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